Crystal Research and Technology最新文献_第10页

Investigation on the Crystal Structures of Molecules Related to 2-(Benzylsulfinyl)Benzoic Acid, As a Support to the Studies on the Inhibition of Human Carbonic Anhydrases 研究与 2-(苄基亚磺酰基)苯甲酸有关的分子的晶体结构，为研究人类碳酸酐酶提供支持

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2024-06-26 DOI: 10.1002/crat.202400096

Maria Annunziata M. Capozzi, Angel Alvarez-Larena, Joan F. Piniella Febrer, Cosimo Cardellicchio

{"title":"Investigation on the Crystal Structures of Molecules Related to 2-(Benzylsulfinyl)Benzoic Acid, As a Support to the Studies on the Inhibition of Human Carbonic Anhydrases","authors":"Maria Annunziata M. Capozzi, Angel Alvarez-Larena, Joan F. Piniella Febrer, Cosimo Cardellicchio","doi":"10.1002/crat.202400096","DOIUrl":"10.1002/crat.202400096","url":null,"abstract":"A recent interest attaches to the derivatives of the (2-benzylsulfinyl)benzoic acid as inhibitors of human carbonic anhydrases (hCAs), an action that can be applied in innovative therapies. A set of crystal structures of six sulfides and six enantiopure sulfoxides related to this scaffold, taken from the literature, or derived from the work on the asymmetric synthesis of sulfinyl compounds, is investigated. The lattice energies of these structures are estimated by means of the Crystal Explorer 21 program. The weak interactions building up the crystal structures are identified, and their contributions are analyzed in comparison with the calculated lattice energies. The most stable conformations in the solid phase are identified. It is worth observing that the sulfides of the scaffold under investigation behave almost in the same manner; on the other hand, the presence of the sulfinyl group of the sulfoxides adds complexity, that shall be taken into account in future docking calculations of these molecules with the hCAs enzymes.","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 8","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141511345","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A New Polymorphic Form of Maltol: Crystallization and Structure Refinement 一种新的麦芽酚多晶型：结晶与结构完善

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2024-06-25 DOI: 10.1002/crat.202300336

Kavipriya Srinivasan, Srinivasan Karuppannan

引用次数: 0

Laser-Induced Nucleation of Acetaminophen through the Addition of Insoluble Impurities and Acidic Polymers 通过添加不溶性杂质和酸性聚合物实现对乙酰氨基酚的激光诱导成核作用

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2024-06-20 DOI: 10.1002/crat.202400059

Xiongfei Xie, Shuai Li, Yao Liu

{"title":"Laser-Induced Nucleation of Acetaminophen through the Addition of Insoluble Impurities and Acidic Polymers","authors":"Xiongfei Xie, Shuai Li, Yao Liu","doi":"10.1002/crat.202400059","DOIUrl":"10.1002/crat.202400059","url":null,"abstract":"This study investigates the crystallization of acetaminophen (ACET) in ultrapure water and a 10 wt.% aqueous polyacrylic acid (PAA) solution using non-photochemical laser-induced nucleation (NPLIN) for the first time. Using a 532 nm nanosecond laser, two distinct crystal morphologies—rhombic and tetragonal plate-like—are formed in both solvents after adding impurities. Notably, the PAA solution showed a reduced number of crystals and slower growth rates compared to ultrapure water, suggesting that the acidic polymer modulates crystal growth. Interestingly, crystals are not induced by the laser without impurities. However, impurities like copper phthalocyanine (CuPc) or boron carbide (CB4) enabled successful NPLIN, with CB4 showing higher nucleation efficiency than CuPc. The study also explores how laser power affects nucleation probability and identifies potential laser energy thresholds. Experimental data on ACET crystal sizes over time are fitted to derived equations, which accurately represented trends and predicted results. The nanoparticle heating mechanism and the role of acidic polymers in affecting nucleation probability and growth rate are discussed, along with potential mechanisms for changes in crystal morphology.","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 7","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141511348","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Review on the Zone Refining Process Technology toward Ultra-Purification of Gallium for GaAs/GaN-based Optoelectronic Device Applications 基于砷化镓/氮化镓的光电器件应用中实现镓超纯化的区域精炼工艺技术综述

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2024-06-17 DOI: 10.1002/crat.202300347

Kaustab Ghosh, V. N. Mani

{"title":"A Review on the Zone Refining Process Technology toward Ultra-Purification of Gallium for GaAs/GaN-based Optoelectronic Device Applications","authors":"Kaustab Ghosh, V. N. Mani","doi":"10.1002/crat.202300347","DOIUrl":"https://doi.org/10.1002/crat.202300347","url":null,"abstract":"Ultrapure gallium up to 99.9999%/ 99.99999% (6N/7N) purity level is a highly demanding material needed for the growth of gallium-based group III–V semiconductor compounds and optoelectronic devices. However, general extraction of gallium from Bayer liquor contains high impurity content and ultra-purification of the same cannot be accomplished by a single step. Thus, the purpose of this review is to assess various purification processes for the production of ultra-pure gallium and to critically examine its applications in the optoelectronics industry. Through this research survey, it is found that zone refining of the zone melting process stands tall over other methods in purifying materials even up to 13N. Hence, scientists are adopting detailed mathematical models and simulation tools for designing unique zone refining systems for material purification. Current-day technology even adopts intelligence methods such as machine learning, which sheds light on the importance of different zone refining parameters that influence the purification process. Here, the practical aspects of zone refining and how the feedback from the theoretical models or performance prediction through intelligence methods can be effectively incorporated into practice have also been emphasized","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 7","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141565885","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Opto-Electronic Properties of Gap1-xSbx Alloys for IR Applications 用于红外应用的 Gap1-xSbx 合金的光电特性

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2024-06-12 DOI: 10.1002/crat.202300346

Priya Chaudhary, Amit Rathi, Amit Kumar Singh

{"title":"Opto-Electronic Properties of Gap1-xSbx Alloys for IR Applications","authors":"Priya Chaudhary, Amit Rathi, Amit Kumar Singh","doi":"10.1002/crat.202300346","DOIUrl":"10.1002/crat.202300346","url":null,"abstract":"The full potential linearized augmented plane wave (FP-LAPW) method is used to compute structural, electronic, and optical properties of III-V semiconductor ternary alloys GaP1-xSbx (0≤x≤1) using first-principle calculations within density functional theory. To calculate the ground state parameters of the structure, the energy exchange-correlation Wu-cohen generalized gradient approximation is employed in the wiek2k program. The Tran–Blaha-modified Becke–Johnson (TB-mBJ) pseudopotential is employed in addition to the Wu-Cohen generalised gradient approximation to achieve a precise bandgap. After this, WC-mBJ is used to examine optical properties such as real and imaginary parts of the dielectric constant, and energy loss. This study illustrates the nonlinear dependency on the various Sb compositions by examining the composition impacts on the bandgap, bulk modulus, and lattice constant. Using WC-mBJ, the estimated band structures for alloys GaP0.75Sb0.25, GaP0.50Sb0.50, and GaP0.25Sb0.75 show direct energy bandgaps of 2.008 eV (617 nm), 1.482 eV (836 nm), and 1.055 eV (1174 nm), respectively. As a result, this material system has enormous potential for use in applications spanning the visible to infrared spectrum.","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 7","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141352428","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Epitaxial Calcite Morphology Modified in the Presence of Magnesium and Sulfate Ions 镁离子和硫酸根离子存在时外延方解石形态的改变

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2024-06-12 DOI: 10.1002/crat.202400044

Hassiba Tighidet, Suzanne Joiret, Nabila Cherchour, Naima Brinis, Kahina Aoudia

{"title":"Epitaxial Calcite Morphology Modified in the Presence of Magnesium and Sulfate Ions","authors":"Hassiba Tighidet, Suzanne Joiret, Nabila Cherchour, Naima Brinis, Kahina Aoudia","doi":"10.1002/crat.202400044","DOIUrl":"10.1002/crat.202400044","url":null,"abstract":"Magnesium and sulfate are a determinant key in CaCO3 mineralization. However, the works of the literature have failed to provide a clear understanding of how these ions influence the nucleation-growth of CaCO3 precipitation. Our study uses an electrochemical method, having for principle to impose a dissolved oxygen reduction potential on gold (111) films. This technique that allows the exclusive and controlled crystallization of epitaxial calcite established an ideal system for the study of foreign ions influence. The polymorph, composition and morphology of crystals are characterized using scanning electron microscopy (SEM) coupled with X-ray energy dispersive spectroscopy (EDS) and Raman spectroscopy. The results demonstrate that the increase of calcium concentration in calcocarbonic pure solution enhances the nucleation and then the growth of calcite crystals without affecting their morphology and their orientation. However, the magnesium directly modifies the surface morphology of calcite as a consequence of Mg substitution to calcium ions and the inhibitive effect of magnesium is assured by an incorporation mechanism. In the matter of sulfate ions influence, the experimental results indicate that SO42− slows down the epitaxial calcite nucleation by substituting itself to carbonate ions preferentially in the center of the crystals facets causing an enlargement of the lattice parameter.","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 7","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141351680","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Changes in the Crystal Lattice Parameters of Bismuth Films on Substrates with Different Thermal Expansion 不同热膨胀率基底上铋薄膜晶格参数的变化

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2024-06-12 DOI: 10.1002/crat.202300339

Anton Suslov, Vasilisa Gerega, Arkadi Rodionov, Mikhail Fedoseev, Vladimir Komarov, Vladimir Grabov

{"title":"Changes in the Crystal Lattice Parameters of Bismuth Films on Substrates with Different Thermal Expansion","authors":"Anton Suslov, Vasilisa Gerega, Arkadi Rodionov, Mikhail Fedoseev, Vladimir Komarov, Vladimir Grabov","doi":"10.1002/crat.202300339","DOIUrl":"10.1002/crat.202300339","url":null,"abstract":"Due to the sensitivity of the electronic structure of semi-metals to small distortions of the crystal lattice, the study of the electrical and galvanomagnetic properties of bismuth films requires taking into account the deformation that occurs in the film-substrate system due to the difference in the thermal expansion of the film and substrate materials. The magnitude of these deformations plays an important role in analyzing the temperature dependencies of the transport properties of charge carriers. The paper presents an experimental study of the magnitude of deformation of bismuth films on various substrates at 300 and 77 K using X-ray diffraction. Changes in the lattice constant <math>\u0000 <semantics>\u0000 <mi>c</mi>\u0000 <annotation>$c$</annotation>\u0000 </semantics></math> of crystallites, the trigonal axis of which is perpendicular to the film plane, depending on the substrate material, are obtained. A comparison between the assessment of the deformation of these crystallites in the film plane based on Hooke's law and the difference in the coefficients thermal expansion of the film and substrate materials is made.","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 7","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141354366","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Masthead: Crystal Research and Technology 6'2024 刊头：晶体研究与技术 6'2024

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2024-06-05 DOI: 10.1002/crat.202470036

引用次数: 0

(Crystal Research and Technology 6/2024) (水晶研究与技术 6/2024）

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2024-06-05 DOI: 10.1002/crat.202470035

引用次数: 0

Structure, Characterizations, Photocurrent Response, and Theoretical Study of One Chained Hybrid Iodoplumbate 一链杂化碘铂酸盐的结构、特性、光电流响应和理论研究

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2024-06-04 DOI: 10.1002/crat.202400060

Shuyue Xie, Jinting Wu, Baohan Li, Huicong Liu, Hao Wang, Jun Li, Bo Zhang

{"title":"Structure, Characterizations, Photocurrent Response, and Theoretical Study of One Chained Hybrid Iodoplumbate","authors":"Shuyue Xie, Jinting Wu, Baohan Li, Huicong Liu, Hao Wang, Jun Li, Bo Zhang","doi":"10.1002/crat.202400060","DOIUrl":"10.1002/crat.202400060","url":null,"abstract":"Exploring new haloplumbate hybrids and understanding the structure-activity relationships are of great significance for further promoting their applications in the photovoltaic fields. Herein, with the in situ-formed [Hmd]+ (md = 2-methyl-1,3-diazinane) templates, a new organic–inorganic hybrid iodoplumbate, namely [Hmd]PbI3 (1), is successfully constructed and then structurally characterized using multiple technical approaches. X-ray crystallography studies show that compound 1 features the typical 1D chain-like motifs of [Pb2I6]n2n−, generating the 3D supermolecular network by the extensive hydrogen bond interactions. Interestingly, compound 1 exhibits the semiconductive behavior, with an optical band gap of 2.72 eV. More attractively, the title compound has good photoelectric switching performances under the alternating light irradiation, whose photocurrent densities compete well with or surpass those of many metal halide counterparts. Further theoretical analyses reveal that the title compound has a more dispersive band structure (especially the value band) that facilitates the transport of charge carriers, which may be the main origin of its excellent optoelectronic performance. Presented in this paper also bring the studies of Hirshfeld surface, X-ray photoelectron spectroscopy (XPS) as well as thermogravimetric analysis.","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 7","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141267817","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0